Thulium Uses

 

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

 

Example:

bis(μ2-α, α',α''-Nitrilotri(6-methyl-2-pyridinecarboxylato))-di-aqua-di-thulium(iii), CCDC: NIHZUZ

MOPAC2012 input and output files: NIHZUZ.mop  NIHZUZ.arc

rm1 thuliumrm1 thulium

 

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart

J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341

Supplementary information available.

 

Example:

hexakis(Acetonitrile)-(2,4-di-imino-3-methyl-3-aminopentane-N,N',N'')-thulium(iii), CCDC: TUTXOV

MOPAC2012 input and output files: TUTXOV.mop  TUTXOV.arc

thulium pm7thulium pm7

 

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Ricardo O. Freire and Alfredo M. Simas

Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023

Supplementary information available.

 

Example:

tris(Perfluoroacetylacetonato)-triphenylphosphoryl-thulium, CCDC: MIHPAU

MOPAC2009 input and output files: Tm_(MIHPAU).mop  Tm_(MIHPAU).arc

mihpau thulium ccsdmihpau thulium gabedit

 

Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)

Freire RO, Rocha GB, Simas AM

CHEMICAL PHYSICS LETTERS, 2006, 425 (1-3), pp 138-141

 

Example:

((4R,9R,19R,24R)-3,10,18,25,31,32-hexa-azapentacyclo(25.3.1.112,16.04,9.019,24)dotriaconta-1(31),2,10,12,14,16(32),17,25,27,29-decaene)-bis(nitrato-O,O')-thulium(iii), CCDC: MEDNAK

MOPAC2009 input and output files: Tm_(MEDNAK).mop  Tm_(MEDNAK).arc

mednak thulium ccsdmednak thulium gabedit

 

Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)

Freire RO, Rocha GB, Simas AM

CHEMICAL PHYSICS LETTERS, 2005, 411 (1-3), pp 61-65

 

Example:

Tetraqua-(tetraethylene glycol)-thulium, CCDC: KITHAW

MOPAC2009 input and output files: Tm_(KITHAW).mop  Tm_(KITHAW).arc

KITHAW thuliumKITHAW thulium